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Title: Tuning phase stability and short-range order through Al doping in ( CoCrFeMn ) 100 - x A l x high-entropy alloys

Abstract

For ( CoCrFeMn ) 100 - x A l x high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of ( CoCrFeMn ) 100 - x A l x alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.

Authors:
 [1];  [2];  [1];  [1];  [3];  [4];  [5]
+ Show Author Affiliations
  1. Ames Lab., Ames, IA (United States)
  2. RWTH Aachen Univ. (Germany)
  3. Lehigh Univ., Bethlehem, PA (United States)
  4. RWTH Aachen Univ. (Germany); Indian Inst. of Technology (IIT), Madras (India)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1542874
Alternate Identifier(s):
OSTI ID: 1546452
Report Number(s):
IS-J-9970
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:  
AC02-07CH11358; N00014-16-1-2548
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., and Johnson, Duane D. Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.075002.
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Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., & Johnson, Duane D. Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys. United States. https://doi.org/10.1103/PhysRevMaterials.3.075002
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Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., and Johnson, Duane D. Mon . "Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys". United States. https://doi.org/10.1103/PhysRevMaterials.3.075002. https://www.osti.gov/servlets/purl/1542874.
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@article{osti_1542874,
title = {Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys},
author = {Singh, Prashant and Marshal, Amalraj and Smirnov, A. V. and Sharma, Aayush and Balasubramanian, Ganesh and Pradeep, K. G. and Johnson, Duane D.},
abstractNote = {For(CoCrFeMn)100-xAlx high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of (CoCrFeMn)100-xAlx alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.},
doi = {10.1103/PhysRevMaterials.3.075002},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {2019},
month = {7}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.3.075002
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Cited by: 5 works
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Figures / Tables:

Fig. 1 Fig. 1: (a) Formation energy (mRy/atom) versus at.% Al in FCC and BCC (CoCrFeMn)100-xAlx. Common tangent line (red line) highlights mixed (FCC + BCC) phase for x < 10 at. %Al. Adding more Al stabilizes the BCCphase. XRD pattern of the as-cast (CoCrFeMn)100-xAlx HEA, for (b) x=0, (c) x=5, andmore » (d) x=20 at.%Al.« less
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    Works referencing / citing this record:

    Effect of Solution Treatment on the Shape Memory Functions of (TiZrHf)50Ni25Co10Cu15 High Entropy Shape Memory Alloy
    journal, October 2019

    • Lee, Hao-Chen; Chen, Yue-Jin; Chen, Chih-Hsuan
    • Entropy, Vol. 21, Issue 10
    • DOI: 10.3390/e21101027
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      Figures / Tables found in this record:

      Fig. 1 (p. 18)figure
      Fig. 2 (p. 19)figure
      Fig. 3 (p. 20)figure
      Fig. 4 (p. 21)figure
      Fig. 5 (p. 22)figure
      Fig. 6 (p. 23)figure
      Fig. 7 (p. 24)figure
      Fig. 8 (p. 25)figure
      Fig. 9 (p. 26)figure
      Table I (p. 27)table
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